|
3-Bromo-2-chloro-5-nitropyridine |
|
|
|
ID: B184516 CAS:5470-17-7 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(cnc(c(c1)Br)Cl)[N+](=O)[O-] FORMULA: C5H2BrClN2O2
MASS: 237.4386
EXACT MASS: 235.8988170
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.7440 0.0000
N 3 1.2872 0.7433 0.0000
C 4 1.4877 1.2896 0.7449 0.0000
C 5 1.2856 1.4881 1.2903 0.7472 0.0000
C 6 0.7408 1.2868 1.4863 1.2891 0.7419 0.0000
Br 7 1.9643 2.2310 1.9693 1.2903 0.7429 1.2866
Cl 8 2.2305 1.9688 1.2899 0.7428 1.2909 1.9677
N 9 0.7428 1.2867 1.9655 2.2305 1.9639 1.2848
O 10 1.2886 1.9680 2.5758 2.6821 2.2276 1.4857
O 11 1.2877 1.4858 2.2291 2.6811 2.5733 1.9643
Br 7 Cl 8 N 9 O 10 O 11
-------------------------------------------------------
Br 7 0.0000
Cl 8 1.4905 0.0000
N 9 2.5714 2.9733 0.0000
O 10 2.6761 3.4075 0.7452 0.0000
O 11 3.2376 3.4072 0.7435 1.2888 0.0000
ATOMIC CHARGES
C 1 0.3095600757
C 2 0.1748922145
N 3 -0.2255123899
C 4 0.1449020883
C 5 0.0691207387
C 6 0.0860191933
Br 7 -0.0463185949
Cl 8 -0.0608049498
N 9 0.0825745251
O 10 -0.5759659342
O 11 0.0415330333
BOND ANGLES
9 1 2 Ntr Car Car 119.852
1 2 3 Car Car Nar 119.874
6 5 7 Car Car Br 120.115
2 1 9 Car Car Ntr 119.852
1 9 10 Car Ntr O- 119.991
1 9 11 Car Ntr O2 120.077
5 4 8 Car Car Cl 120.070
8 4 5 Cl Car Car 120.070
4 5 7 Car Car Br 119.970
4 5 6 Car Car Car 119.915
7 5 6 Br Car Car 120.115
5 6 1 Car Car Car 120.243
11 9 10 O2 Ntr O- 119.932
10 9 11 O- Ntr O2 119.932
TORSION ANGLES
9 1 2 3 179.974
6 1 2 3 0.026
2 1 9 10 179.974
2 1 9 11 0.026
6 1 9 10 0.026
6 1 9 11 179.974
2 3 4 8 179.974
2 3 4 5 0.026
3 4 5 7 179.974
3 4 5 6 0.026
8 4 5 7 0.026
8 4 5 6 179.974
1 2 3 4 0.026
7 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
5 6 1 9 179.974
|